ROG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.53Å | 1.56Å | |
| C20 | C21 | sing | 1.54Å | 1.55Å | |
| C19 | C18 | sing | 1.52Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C18 | S23 | sing | 1.76Å | 1.69Å | Aromatic |
| C18 | C17 | doub | 1.33Å | 1.42Å | Aromatic |
| S23 | C15 | sing | 1.76Å | 1.67Å | Aromatic |
| C17 | C22 | sing | 1.52Å | 1.51Å | |
| C17 | C16 | sing | 1.46Å | 1.52Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.34Å | 1.34Å | Aromatic |
| C16 | C02 | sing | 1.42Å | 1.42Å | Aromatic |
| N14 | C04 | doub | 1.32Å | 1.33Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.44Å | |
| C02 | N03 | doub | 1.32Å | 1.32Å | Aromatic |
| C04 | N03 | sing | 1.33Å | 1.33Å | Aromatic |
| C04 | S05 | sing | 1.76Å | 1.82Å | |
| S05 | C06 | sing | 1.81Å | 1.83Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C13 | C07 | sing | 1.53Å | 1.54Å | |
| C13 | N11 | sing | 1.47Å | 1.45Å | |
| C07 | C08 | sing | 1.53Å | 1.45Å | |
| C12 | N11 | sing | 1.47Å | 1.22Å | |
| N11 | C10 | sing | 1.47Å | 1.45Å | |
| C08 | C09 | sing | 1.53Å | 1.45Å | |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| N01 | H14 | sing | 0.97Å | 1.00Å | |
| N01 | H15 | sing | 0.97Å | 1.00Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C06 | H17 | sing | 1.09Å | 1.10Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| C08 | H19 | sing | 1.09Å | 1.10Å | |
| C08 | H20 | sing | 1.09Å | 1.10Å | |
| C09 | H21 | sing | 1.09Å | 1.10Å | |
| C09 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C21 | 115.8° | 108.7° |
| C20 | C19 | C18 | 114.6° | 108.8° |
| C19 | C20 | H8 | 107.9° | 109.5° |
| C19 | C20 | H9 | 107.9° | 109.6° |
| C20 | C19 | H24 | 108.2° | 109.6° |
| C20 | C19 | H25 | 108.2° | 109.6° |
| C20 | C21 | C22 | 113.2° | 109.0° |
| C21 | C20 | H8 | 107.8° | 110.0° |
| C21 | C20 | H9 | 107.8° | 109.4° |
| C20 | C21 | H10 | 108.5° | 109.5° |
| C20 | C21 | H11 | 108.5° | 109.5° |
| C19 | C18 | S23 | 127.9° | 124.3° |
| C19 | C18 | C17 | 122.0° | 124.4° |
| C18 | C19 | H24 | 108.2° | 109.8° |
| C18 | C19 | H25 | 108.2° | 109.3° |
| C21 | C22 | C17 | 110.4° | 108.9° |
| C22 | C21 | H10 | 108.5° | 109.8° |
| C22 | C21 | H11 | 108.5° | 109.4° |
| C21 | C22 | H12 | 109.3° | 109.5° |
| C21 | C22 | H13 | 109.2° | 109.6° |
| S23 | C18 | C17 | 110.1° | 111.4° |
| C18 | S23 | C15 | 98.1° | 92.5° |
| C18 | C17 | C22 | 121.0° | 123.4° |
| C18 | C17 | C16 | 109.1° | 113.8° |
| S23 | C15 | C16 | 109.2° | 109.6° |
| S23 | C15 | N14 | 132.3° | 131.1° |
| C22 | C17 | C16 | 129.8° | 122.8° |
| C17 | C22 | H12 | 109.2° | 109.6° |
| C17 | C22 | H13 | 109.2° | 109.6° |
| C17 | C16 | C15 | 113.5° | 112.7° |
| C17 | C16 | C02 | 127.3° | 129.5° |
| C16 | C15 | N14 | 118.5° | 119.3° |
| C15 | C16 | C02 | 119.2° | 117.8° |
| C15 | N14 | C04 | 121.3° | 120.9° |
| C16 | C02 | N01 | 122.7° | 120.5° |
| C16 | C02 | N03 | 117.7° | 119.0° |
| N14 | C04 | N03 | 120.9° | 122.0° |
| N14 | C04 | S05 | 118.9° | 119.0° |
| N01 | C02 | N03 | 119.6° | 120.5° |
| C02 | N01 | H14 | 109.5° | 120.0° |
| C02 | N01 | H15 | 109.5° | 120.1° |
| C02 | N03 | C04 | 122.4° | 121.1° |
| N03 | C04 | S05 | 120.2° | 119.0° |
| C04 | S05 | C06 | 114.0° | 100.0° |
| S05 | C06 | C07 | 115.4° | 109.5° |
| S05 | C06 | H16 | 108.0° | 109.4° |
| S05 | C06 | H17 | 108.0° | 109.4° |
| C06 | C07 | C13 | 114.2° | 109.5° |
| C06 | C07 | C08 | 109.4° | 109.5° |
| C07 | C06 | H16 | 108.0° | 109.5° |
| C07 | C06 | H17 | 107.9° | 109.5° |
| C06 | C07 | H18 | 106.9° | 109.5° |
| C07 | C13 | N11 | 111.7° | 109.5° |
| C13 | C07 | C08 | 111.2° | 109.3° |
| C07 | C13 | H6 | 108.9° | 109.5° |
| C07 | C13 | H7 | 108.9° | 109.4° |
| C13 | C07 | H18 | 106.9° | 109.6° |
| C13 | N11 | C12 | 112.2° | 111.0° |
| C13 | N11 | C10 | 113.1° | 111.2° |
| N11 | C13 | H6 | 108.9° | 109.5° |
| N11 | C13 | H7 | 108.9° | 109.4° |
| C07 | C08 | C09 | 113.1° | 109.1° |
| C08 | C07 | H18 | 108.0° | 109.5° |
| C07 | C08 | H19 | 108.5° | 109.5° |
| C07 | C08 | H20 | 108.6° | 109.5° |
| C12 | N11 | C10 | 111.2° | 110.9° |
| N11 | C12 | H3 | 109.5° | 109.4° |
| N11 | C12 | H4 | 109.4° | 109.5° |
| N11 | C12 | H5 | 109.5° | 109.5° |
| N11 | C10 | C09 | 114.2° | 109.5° |
| N11 | C10 | H1 | 108.3° | 109.5° |
| N11 | C10 | H2 | 108.3° | 109.5° |
| C08 | C09 | C10 | 113.9° | 109.3° |
| C09 | C08 | H19 | 108.6° | 109.5° |
| C09 | C08 | H20 | 108.6° | 109.5° |
| C08 | C09 | H21 | 108.3° | 109.5° |
| C08 | C09 | H22 | 108.3° | 109.5° |
| C09 | C10 | H1 | 108.3° | 109.4° |
| C09 | C10 | H2 | 108.3° | 109.5° |
| C10 | C09 | H21 | 108.4° | 109.5° |
| C10 | C09 | H22 | 108.3° | 109.5° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H3 | C12 | H5 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.4° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.4° |
| H8 | C20 | H9 | 109.5° | 109.6° |
| H10 | C21 | H11 | 109.5° | 109.6° |
| H12 | C22 | H13 | 109.5° | 109.7° |
| H14 | N01 | H15 | 109.5° | 119.9° |
| H16 | C06 | H17 | 109.5° | 109.4° |
| H19 | C08 | H20 | 109.5° | 109.6° |
| H21 | C09 | H22 | 109.5° | 109.5° |
| H24 | C19 | H25 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C21 | H8 | 120.9° | 119.9° |
| C19 | C20 | C21 | H9 | 120.9° | 119.6° |
| C20 | C19 | C18 | H24 | 120.7° | 119.9° |
| C20 | C19 | C18 | H25 | 120.7° | 119.6° |
| C19 | C20 | C21 | C22 | 44.2° | 70.6° |
| C20 | C19 | C18 | S23 | 167.5° | 163.4° |
| C20 | C19 | C18 | C17 | 12.7° | 17.0° |
| C19 | C20 | H8 | H9 | 117.1° | 120.3° |
| C19 | C20 | C21 | H10 | 164.8° | 49.5° |
| C19 | C20 | C21 | H11 | 76.3° | 169.8° |
| C20 | C19 | H24 | H25 | 117.7° | 120.4° |
| C21 | C20 | C19 | C18 | 9.7° | 50.3° |
| C20 | C21 | C22 | H10 | 120.6° | 119.9° |
| C20 | C21 | C22 | H11 | 120.6° | 119.7° |
| C20 | C21 | C22 | C17 | 55.4° | 50.9° |
| C21 | C20 | H8 | H9 | 117.1° | 120.3° |
| C20 | C21 | H10 | H11 | 118.3° | 120.2° |
| C20 | C21 | C22 | H12 | 64.7° | 68.9° |
| C20 | C21 | C22 | H13 | 175.5° | 170.7° |
| C21 | C20 | C19 | H24 | 111.0° | 69.8° |
| C21 | C20 | C19 | H25 | 130.5° | 169.8° |
| C19 | C18 | S23 | C17 | 179.8° | 179.7° |
| C19 | C18 | S23 | C15 | 179.7° | 179.9° |
| C19 | C18 | C17 | C22 | 0.1° | 0.1° |
| C19 | C18 | C17 | C16 | 179.7° | 179.8° |
| C18 | C19 | C20 | H8 | 111.2° | 69.9° |
| C18 | C19 | C20 | H9 | 130.7° | 169.8° |
| C18 | C19 | H24 | H25 | 117.7° | 120.2° |
| C21 | C22 | C17 | C18 | 34.1° | 17.3° |
| C21 | C22 | C17 | H12 | 120.1° | 119.8° |
| C21 | C22 | C17 | H13 | 120.1° | 119.8° |
| C21 | C22 | C17 | C16 | 145.5° | 162.6° |
| C22 | C21 | C20 | H8 | 76.7° | 49.4° |
| C22 | C21 | C20 | H9 | 165.2° | 169.8° |
| C22 | C21 | H10 | H11 | 118.3° | 120.2° |
| C21 | C22 | H12 | H13 | 119.6° | 120.2° |
| S23 | C18 | C17 | C22 | 179.9° | 179.8° |
| S23 | C18 | C17 | C16 | 0.5° | 0.1° |
| C18 | S23 | C15 | C16 | 0.3° | 0.3° |
| C18 | S23 | C15 | N14 | 179.9° | 180.0° |
| S23 | C18 | C19 | H24 | 46.8° | 76.7° |
| S23 | C18 | C19 | H25 | 71.7° | 43.8° |
| C17 | C18 | S23 | C15 | 0.5° | 0.2° |
| C18 | C17 | C22 | C16 | 179.6° | 179.9° |
| C18 | C17 | C16 | C15 | 0.3° | 0.1° |
| C18 | C17 | C16 | C02 | 179.6° | 180.0° |
| C18 | C17 | C22 | H12 | 86.0° | 102.5° |
| C18 | C17 | C22 | H13 | 154.2° | 137.1° |
| C17 | C18 | C19 | H24 | 133.4° | 103.0° |
| C17 | C18 | C19 | H25 | 108.0° | 136.6° |
| S23 | C15 | C16 | C17 | 0.1° | 0.2° |
| S23 | C15 | C16 | N14 | 179.8° | 179.7° |
| S23 | C15 | C16 | C02 | 179.3° | 179.8° |
| S23 | C15 | N14 | C04 | 180.0° | 179.7° |
| C22 | C17 | C16 | C15 | 179.9° | 180.0° |
| C22 | C17 | C16 | C02 | 0.8° | 0.0° |
| C17 | C22 | C21 | H10 | 176.0° | 69.1° |
| C17 | C22 | C21 | H11 | 65.2° | 170.6° |
| C17 | C22 | H12 | H13 | 119.6° | 120.4° |
| C17 | C16 | C15 | C02 | 179.4° | 180.0° |
| C17 | C16 | C15 | N14 | 179.9° | 180.0° |
| C17 | C16 | C02 | N01 | 0.4° | 0.0° |
| C17 | C16 | C02 | N03 | 179.7° | 180.0° |
| C16 | C17 | C22 | H12 | 94.4° | 77.6° |
| C16 | C17 | C22 | H13 | 25.3° | 42.8° |
| C16 | C15 | N14 | C04 | 0.2° | 0.0° |
| C15 | C16 | C02 | N01 | 179.6° | 180.0° |
| C15 | C16 | C02 | N03 | 0.4° | 0.1° |
| N14 | C15 | C16 | C02 | 0.5° | 0.0° |
| C15 | N14 | C04 | N03 | 1.0° | 0.0° |
| C15 | N14 | C04 | S05 | 179.2° | 180.0° |
| C16 | C02 | N01 | N03 | 179.9° | 180.0° |
| C16 | C02 | N03 | C04 | 0.4° | 0.0° |
| C16 | C02 | N01 | H14 | 179.9° | 9.9° |
| C16 | C02 | N01 | H15 | 60.0° | 170.1° |
| N14 | C04 | N03 | C02 | 1.1° | 0.0° |
| N14 | C04 | N03 | S05 | 179.8° | 180.0° |
| N14 | C04 | S05 | C06 | 177.7° | 180.0° |
| N01 | C02 | N03 | C04 | 179.6° | 180.0° |
| C02 | N01 | H14 | H15 | 120.0° | 179.9° |
| C02 | N03 | C04 | S05 | 179.1° | 180.0° |
| N03 | C02 | N01 | H14 | 0.0° | 170.1° |
| N03 | C02 | N01 | H15 | 120.0° | 9.8° |
| N03 | C04 | S05 | C06 | 2.0° | 0.0° |
| C04 | S05 | C06 | C07 | 63.4° | 180.0° |
| C04 | S05 | C06 | H16 | 57.5° | 60.0° |
| C04 | S05 | C06 | H17 | 175.7° | 60.0° |
| S05 | C06 | C07 | H16 | 120.9° | 120.0° |
| S05 | C06 | C07 | H17 | 120.9° | 120.0° |
| S05 | C06 | C07 | C13 | 13.8° | 65.0° |
| S05 | C06 | C07 | C08 | 139.1° | 175.2° |
| S05 | C06 | H16 | H17 | 117.3° | 119.9° |
| S05 | C06 | C07 | H18 | 104.1° | 55.1° |
| C06 | C07 | C13 | C08 | 124.4° | 119.9° |
| C06 | C07 | C13 | H18 | 118.0° | 120.1° |
| C06 | C07 | C13 | N11 | 179.5° | 179.1° |
| C06 | C07 | C08 | H18 | 116.0° | 120.1° |
| C06 | C07 | C08 | C09 | 179.4° | 177.6° |
| C06 | C07 | C13 | H6 | 60.1° | 59.1° |
| C06 | C07 | C13 | H7 | 59.2° | 60.9° |
| C07 | C06 | H16 | H17 | 117.3° | 120.0° |
| C06 | C07 | C08 | H19 | 58.9° | 62.5° |
| C06 | C07 | C08 | H20 | 60.1° | 57.7° |
| C07 | C13 | N11 | H6 | 120.4° | 120.1° |
| C07 | C13 | N11 | H7 | 120.3° | 120.0° |
| C13 | C07 | C08 | H18 | 116.9° | 120.0° |
| C07 | C13 | N11 | C12 | 179.7° | 174.2° |
| C07 | C13 | N11 | C10 | 52.9° | 61.8° |
| C13 | C07 | C08 | C09 | 53.6° | 57.7° |
| C07 | C13 | H6 | H7 | 118.9° | 120.0° |
| C13 | C07 | C06 | H16 | 134.7° | 175.0° |
| C13 | C07 | C06 | H17 | 107.0° | 55.0° |
| C13 | C07 | C08 | H19 | 174.1° | 177.6° |
| C13 | C07 | C08 | H20 | 67.0° | 62.2° |
| N11 | C13 | C07 | C08 | 56.1° | 59.2° |
| C13 | N11 | C12 | C10 | 127.8° | 124.2° |
| C13 | N11 | C10 | C09 | 47.0° | 61.8° |
| C13 | N11 | C10 | H1 | 73.7° | 178.3° |
| C13 | N11 | C10 | H2 | 167.7° | 58.2° |
| C13 | N11 | C12 | H3 | 180.0° | 60.0° |
| C13 | N11 | C12 | H4 | 60.0° | 180.0° |
| C13 | N11 | C12 | H5 | 60.0° | 60.0° |
| N11 | C13 | H6 | H7 | 119.0° | 119.9° |
| N11 | C13 | C07 | H18 | 61.5° | 60.8° |
| C07 | C08 | C09 | H19 | 120.5° | 119.9° |
| C07 | C08 | C09 | H20 | 120.5° | 119.9° |
| C07 | C08 | C09 | C10 | 47.9° | 57.7° |
| C08 | C07 | C13 | H6 | 64.2° | 60.8° |
| C08 | C07 | C13 | H7 | 176.5° | 179.2° |
| C08 | C07 | C06 | H16 | 100.0° | 55.2° |
| C08 | C07 | C06 | H17 | 18.3° | 64.8° |
| C07 | C08 | H19 | H20 | 118.4° | 120.1° |
| C07 | C08 | C09 | H21 | 72.8° | 177.6° |
| C07 | C08 | C09 | H22 | 168.5° | 62.3° |
| C12 | N11 | C10 | C09 | 174.3° | 174.2° |
| C12 | N11 | C10 | H1 | 53.6° | 54.2° |
| C12 | N11 | C10 | H2 | 65.0° | 65.8° |
| N11 | C12 | H3 | H4 | 120.0° | 120.0° |
| N11 | C12 | H3 | H5 | 120.0° | 120.0° |
| N11 | C12 | H4 | H5 | 120.0° | 120.0° |
| C12 | N11 | C13 | H6 | 59.3° | 65.8° |
| C12 | N11 | C13 | H7 | 60.0° | 54.2° |
| N11 | C10 | C09 | C08 | 44.2° | 59.2° |
| N11 | C10 | C09 | H1 | 120.7° | 120.0° |
| N11 | C10 | C09 | H2 | 120.7° | 120.0° |
| N11 | C10 | H1 | H2 | 117.8° | 120.0° |
| C10 | N11 | C12 | H3 | 52.2° | 175.8° |
| C10 | N11 | C12 | H4 | 67.8° | 55.8° |
| C10 | N11 | C12 | H5 | 172.3° | 64.2° |
| C10 | N11 | C13 | H6 | 67.5° | 58.3° |
| C10 | N11 | C13 | H7 | 173.2° | 178.2° |
| N11 | C10 | C09 | H21 | 76.5° | 179.1° |
| N11 | C10 | C09 | H22 | 164.8° | 60.8° |
| C08 | C09 | C10 | H21 | 120.7° | 119.9° |
| C08 | C09 | C10 | H22 | 120.7° | 120.0° |
| C08 | C09 | C10 | H1 | 76.5° | 179.2° |
| C08 | C09 | C10 | H2 | 164.9° | 60.8° |
| C09 | C08 | C07 | H18 | 63.4° | 62.3° |
| C09 | C08 | H19 | H20 | 118.4° | 120.2° |
| C08 | C09 | H21 | H22 | 118.0° | 120.1° |
| C09 | C10 | H1 | H2 | 117.9° | 120.0° |
| C10 | C09 | C08 | H19 | 168.4° | 177.6° |
| C10 | C09 | C08 | H20 | 72.7° | 62.2° |
| C10 | C09 | H21 | H22 | 118.0° | 120.1° |
| H1 | C10 | C09 | H21 | 162.8° | 60.9° |
| H1 | C10 | C09 | H22 | 44.1° | 59.2° |
| H2 | C10 | C09 | H21 | 44.2° | 59.1° |
| H2 | C10 | C09 | H22 | 74.5° | 179.2° |
| H3 | C12 | H4 | H5 | 120.0° | 120.1° |
| H6 | C13 | C07 | H18 | 178.1° | 179.2° |
| H7 | C13 | C07 | H18 | 58.8° | 59.2° |
| H8 | C20 | C21 | H10 | 43.9° | 169.4° |
| H8 | C20 | C21 | H11 | 162.8° | 70.3° |
| H8 | C20 | C19 | H24 | 128.1° | 170.0° |
| H8 | C20 | C19 | H25 | 9.6° | 49.6° |
| H9 | C20 | C21 | H10 | 74.3° | 70.1° |
| H9 | C20 | C21 | H11 | 44.6° | 50.2° |
| H9 | C20 | C19 | H24 | 9.9° | 49.7° |
| H9 | C20 | C19 | H25 | 108.6° | 70.7° |
| H10 | C21 | C22 | H12 | 55.8° | 171.1° |
| H10 | C21 | C22 | H13 | 63.9° | 50.8° |
| H11 | C21 | C22 | H12 | 174.7° | 50.8° |
| H11 | C21 | C22 | H13 | 54.9° | 69.5° |
| H16 | C06 | C07 | H18 | 16.8° | 64.9° |
| H17 | C06 | C07 | H18 | 135.0° | 175.1° |
| H18 | C07 | C08 | H19 | 57.1° | 57.6° |
| H18 | C07 | C08 | H20 | 176.1° | 177.8° |
| H19 | C08 | C09 | H21 | 47.7° | 62.5° |
| H19 | C08 | C09 | H22 | 71.0° | 57.6° |
| H20 | C08 | C09 | H21 | 166.7° | 57.7° |
| H20 | C08 | C09 | H22 | 48.0° | 177.8° |
